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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
219 219 'CYCLOHEXYLMETHYL 2-FORMYLPHENYL HYDR' non-polymer 38 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_219
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
219 O19 O OP -0.500 0.000 0.000 0.000
219 P9 P P 0.000 0.000 0.000 0.000
219 O11 O OP -0.500 0.000 0.000 0.000
219 O8 O O2 0.000 0.000 0.000 0.000
219 C5 C CR6 0.000 0.000 0.000 0.000
219 C4 C CR6 0.000 0.000 0.000 0.000
219 C7 C C1 0.000 0.000 0.000 0.000
219 H7 H H 0.000 0.000 0.000 0.000
219 O17 O O 0.000 0.000 0.000 0.000
219 C3 C CR16 0.000 0.000 0.000 0.000
219 H3 H H 0.000 0.000 0.000 0.000
219 C2 C CR16 0.000 0.000 0.000 0.000
219 H2 H H 0.000 0.000 0.000 0.000
219 C6 C CR16 0.000 0.000 0.000 0.000
219 H6 H H 0.000 0.000 0.000 0.000
219 C1 C CR16 0.000 0.000 0.000 0.000
219 H1 H H 0.000 0.000 0.000 0.000
219 O10 O O2 0.000 0.000 0.000 0.000
219 C12 C CH2 0.000 0.000 0.000 0.000
219 H121 H H 0.000 0.000 0.000 0.000
219 H122 H H 0.000 0.000 0.000 0.000
219 C21 C CH1 0.000 0.000 0.000 0.000
219 H21 H H 0.000 0.000 0.000 0.000
219 C28 C CH2 0.000 0.000 0.000 0.000
219 H281 H H 0.000 0.000 0.000 0.000
219 H282 H H 0.000 0.000 0.000 0.000
219 C27 C CH2 0.000 0.000 0.000 0.000
219 H271 H H 0.000 0.000 0.000 0.000
219 H272 H H 0.000 0.000 0.000 0.000
219 C26 C CH2 0.000 0.000 0.000 0.000
219 H261 H H 0.000 0.000 0.000 0.000
219 H262 H H 0.000 0.000 0.000 0.000
219 C25 C CH2 0.000 0.000 0.000 0.000
219 H251 H H 0.000 0.000 0.000 0.000
219 H252 H H 0.000 0.000 0.000 0.000
219 C24 C CH2 0.000 0.000 0.000 0.000
219 H242 H H 0.000 0.000 0.000 0.000
219 H241 H H 0.000 0.000 0.000 0.000
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
219 O19 n/a P9 START
219 P9 O19 O10 .
219 O11 P9 . .
219 O8 P9 C5 .
219 C5 O8 C6 .
219 C4 C5 C3 .
219 C7 C4 O17 .
219 H7 C7 . .
219 O17 C7 . .
219 C3 C4 C2 .
219 H3 C3 . .
219 C2 C3 H2 .
219 H2 C2 . .
219 C6 C5 C1 .
219 H6 C6 . .
219 C1 C6 H1 .
219 H1 C1 . .
219 O10 P9 C12 .
219 C12 O10 C21 .
219 H121 C12 . .
219 H122 C12 . .
219 C21 C12 C28 .
219 H21 C21 . .
219 C28 C21 C27 .
219 H281 C28 . .
219 H282 C28 . .
219 C27 C28 C26 .
219 H271 C27 . .
219 H272 C27 . .
219 C26 C27 C25 .
219 H261 C26 . .
219 H262 C26 . .
219 C25 C26 C24 .
219 H251 C25 . .
219 H252 C25 . .
219 C24 C25 H241 .
219 H242 C24 . .
219 H241 C24 . END
219 C1 C2 . ADD
219 C21 C24 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
219 C1 C2 single 1.390 0.020
219 C1 C6 double 1.390 0.020
219 H1 C1 single 1.083 0.020
219 C2 C3 double 1.390 0.020
219 H2 C2 single 1.083 0.020
219 C3 C4 single 1.390 0.020
219 H3 C3 single 1.083 0.020
219 C4 C5 double 1.487 0.020
219 C7 C4 single 1.480 0.020
219 C6 C5 single 1.390 0.020
219 C5 O8 single 1.370 0.020
219 H6 C6 single 1.083 0.020
219 O17 C7 double 1.220 0.020
219 H7 C7 single 1.077 0.020
219 O8 P9 single 1.610 0.020
219 O10 P9 single 1.610 0.020
219 O11 P9 deloc 1.510 0.020
219 P9 O19 deloc 1.510 0.020
219 C12 O10 single 1.426 0.020
219 C21 C12 single 1.524 0.020
219 H121 C12 single 1.092 0.020
219 H122 C12 single 1.092 0.020
219 C21 C24 single 1.524 0.020
219 C28 C21 single 1.524 0.020
219 H21 C21 single 1.099 0.020
219 C24 C25 single 1.524 0.020
219 H241 C24 single 1.092 0.020
219 H242 C24 single 1.092 0.020
219 C25 C26 single 1.524 0.020
219 H251 C25 single 1.092 0.020
219 H252 C25 single 1.092 0.020
219 C26 C27 single 1.524 0.020
219 H261 C26 single 1.092 0.020
219 H262 C26 single 1.092 0.020
219 C27 C28 single 1.524 0.020
219 H271 C27 single 1.092 0.020
219 H272 C27 single 1.092 0.020
219 H281 C28 single 1.092 0.020
219 H282 C28 single 1.092 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
219 O19 P9 O11 119.900 3.000
219 O19 P9 O8 108.200 3.000
219 O19 P9 O10 108.200 3.000
219 O11 P9 O8 108.200 3.000
219 O11 P9 O10 108.200 3.000
219 O8 P9 O10 102.600 3.000
219 P9 O8 C5 120.000 3.000
219 O8 C5 C4 120.000 3.000
219 O8 C5 C6 120.000 3.000
219 C4 C5 C6 120.000 3.000
219 C5 C4 C7 120.000 3.000
219 C5 C4 C3 120.000 3.000
219 C7 C4 C3 120.000 3.000
219 C4 C7 H7 120.000 3.000
219 C4 C7 O17 120.000 3.000
219 H7 C7 O17 123.000 3.000
219 C4 C3 H3 120.000 3.000
219 C4 C3 C2 120.000 3.000
219 H3 C3 C2 120.000 3.000
219 C3 C2 H2 120.000 3.000
219 C3 C2 C1 120.000 3.000
219 H2 C2 C1 120.000 3.000
219 C5 C6 H6 120.000 3.000
219 C5 C6 C1 120.000 3.000
219 H6 C6 C1 120.000 3.000
219 C6 C1 H1 120.000 3.000
219 C6 C1 C2 120.000 3.000
219 H1 C1 C2 120.000 3.000
219 P9 O10 C12 120.500 3.000
219 O10 C12 H121 109.470 3.000
219 O10 C12 H122 109.470 3.000
219 O10 C12 C21 109.470 3.000
219 H121 C12 H122 107.900 3.000
219 H121 C12 C21 109.470 3.000
219 H122 C12 C21 109.470 3.000
219 C12 C21 H21 108.340 3.000
219 C12 C21 C28 109.470 3.000
219 C12 C21 C24 109.470 3.000
219 H21 C21 C28 108.340 3.000
219 H21 C21 C24 108.340 3.000
219 C28 C21 C24 109.470 3.000
219 C21 C28 H281 109.470 3.000
219 C21 C28 H282 109.470 3.000
219 C21 C28 C27 111.000 3.000
219 H281 C28 H282 107.900 3.000
219 H281 C28 C27 109.470 3.000
219 H282 C28 C27 109.470 3.000
219 C28 C27 H271 109.470 3.000
219 C28 C27 H272 109.470 3.000
219 C28 C27 C26 111.000 3.000
219 H271 C27 H272 107.900 3.000
219 H271 C27 C26 109.470 3.000
219 H272 C27 C26 109.470 3.000
219 C27 C26 H261 109.470 3.000
219 C27 C26 H262 109.470 3.000
219 C27 C26 C25 111.000 3.000
219 H261 C26 H262 107.900 3.000
219 H261 C26 C25 109.470 3.000
219 H262 C26 C25 109.470 3.000
219 C26 C25 H251 109.470 3.000
219 C26 C25 H252 109.470 3.000
219 C26 C25 C24 111.000 3.000
219 H251 C25 H252 107.900 3.000
219 H251 C25 C24 109.470 3.000
219 H252 C25 C24 109.470 3.000
219 C25 C24 H242 109.470 3.000
219 C25 C24 H241 109.470 3.000
219 C25 C24 C21 111.000 3.000
219 H242 C24 H241 107.900 3.000
219 H242 C24 C21 109.470 3.000
219 H241 C24 C21 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
219 var_1 O19 P9 O8 C5 0.000 20.000 1
219 var_2 P9 O8 C5 C6 0.000 20.000 1
219 CONST_1 O8 C5 C4 C3 0.000 0.000 0
219 var_3 C5 C4 C7 O17 0.000 20.000 1
219 CONST_2 C5 C4 C3 C2 0.000 0.000 0
219 CONST_3 C4 C3 C2 C1 0.000 0.000 0
219 CONST_4 O8 C5 C6 C1 0.000 0.000 0
219 CONST_5 C5 C6 C1 C2 0.000 0.000 0
219 CONST_6 C6 C1 C2 C3 0.000 0.000 0
219 var_4 O19 P9 O10 C12 0.000 20.000 1
219 var_5 P9 O10 C12 C21 0.000 20.000 1
219 var_6 O10 C12 C21 C28 0.000 20.000 3
219 var_7 C12 C21 C24 C25 0.000 20.000 3
219 var_8 C12 C21 C28 C27 0.000 20.000 3
219 var_9 C21 C28 C27 C26 0.000 20.000 3
219 var_10 C28 C27 C26 C25 0.000 20.000 3
219 var_11 C27 C26 C25 C24 0.000 20.000 3
219 var_12 C26 C25 C24 C21 0.000 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
219 chir_01 C21 C12 C24 C28 positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
219 plan-1 C1 0.020
219 plan-1 C2 0.020
219 plan-1 C6 0.020
219 plan-1 H1 0.020
219 plan-1 C3 0.020
219 plan-1 C4 0.020
219 plan-1 C5 0.020
219 plan-1 H2 0.020
219 plan-1 H3 0.020
219 plan-1 C7 0.020
219 plan-1 O8 0.020
219 plan-1 H6 0.020
219 plan-1 H7 0.020
219 plan-2 C7 0.020
219 plan-2 C4 0.020
219 plan-2 O17 0.020
219 plan-2 H7 0.020
# ------------------------------------------------------
|
